Mrv1909 12101919052D          

 36 40  0  0  0  0            999 V2000
   -2.1349   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -1.7062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1349   -2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4229   -1.7062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7067   -2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.4687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0093   -0.8812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0093    0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -0.4687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.7693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1464    0.3501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8622    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    2.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4351    1.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1530    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -2.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -2.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
  9 10  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 14  1  0  0  0  0
 21 23  1  6  0  0  0
  2  3  1  0  0  0  0
 22 24  1  1  0  0  0
 13 11  2  0  0  0  0
 18 25  1  1  0  0  0
 17 26  1  1  0  0  0
 11 12  1  0  0  0  0
  9 27  1  6  0  0  0
 12  9  1  0  0  0  0
  6 28  1  6  0  0  0
 13 14  1  0  0  0  0
  3 29  1  1  0  0  0
  5  6  1  0  0  0  0
  4 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4 31  1  0  0  0  0
  6  7  1  0  0  0  0
  5 32  1  1  0  0  0
  4  6  1  0  0  0  0
 10 33  1  1  0  0  0
 13 17  1  0  0  0  0
 14 34  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15588

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
WCGUUGGRBIKTOS-GPOJBZKASA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.50721270559766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
6.581805409666667

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744126566233528

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351230225624989

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.69799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15588

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ursolic acid

> <SYNONYMS>
Malol; Prunol; Urson

$$$$